3-chloro-2-fluoro-N-[(3-fluorophenyl)methyl]aniline

C13H10ClF2N — CID 28879731

IUPAC3-chloro-2-fluoro-N-[(3-fluorophenyl)methyl]aniline
SMILESFc1cccc(CNc2cccc(Cl)c2F)c1
InChIInChI=1S/C13H10ClF2N/c14-11-5-2-6-12(13(11)16)17-8-9-3-1-4-10(15)7-9/h1-7,17H,8H2
InChIKeyUPUXGLJIDOLPPU-UHFFFAOYSA-N
MW253.68 g/mol
LogP4.23
Rot. Bonds3

About 3-chloro-2-fluoro-N-[(3-fluorophenyl)methyl]aniline

3-chloro-2-fluoro-N-[(3-fluorophenyl)methyl]aniline (PubChem CID 28879731) has the molecular formula C13H10ClF2N and a molecular weight of 253.68 g/mol. Its IUPAC name is 3-chloro-2-fluoro-N-[(3-fluorophenyl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-2-fluoro-N-[(3-fluorophenyl)methyl]aniline
PubChem CID28879731
Molecular FormulaC13H10ClF2N
Molecular Weight253.68 g/mol
Exact Mass253.05
IUPAC Name3-chloro-2-fluoro-N-[(3-fluorophenyl)methyl]aniline
SMILESFc1cccc(CNc2cccc(Cl)c2F)c1
InChIInChI=1S/C13H10ClF2N/c14-11-5-2-6-12(13(11)16)17-8-9-3-1-4-10(15)7-9/h1-7,17H,8H2
InChIKeyUPUXGLJIDOLPPU-UHFFFAOYSA-N
XLogP4.23
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.68
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 103236447
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CID 115523563
3-chloro-2-fluoro-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66408927
2-N-[(3-fluorophenyl)methyl]benzene-1,2-diamine
CID 28970511
2-chloro-N-[(3-fluorophenyl)methyl]-6-methylaniline
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3-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-fluoroaniline
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3-chloro-2-fluoro-N-(1H-indol-6-ylmethyl)aniline
CID 102909401
N-[(3-bromo-4-methoxyphenyl)methyl]-3-chloro-2-fluoroaniline
CID 43231721

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluoro-N-[(3-fluorophenyl)methyl]aniline?
The IUPAC name of 3-chloro-2-fluoro-N-[(3-fluorophenyl)methyl]aniline (CID 28879731) is 3-chloro-2-fluoro-N-[(3-fluorophenyl)methyl]aniline.
What is the SMILES notation for 3-chloro-2-fluoro-N-[(3-fluorophenyl)methyl]aniline?
The canonical SMILES for 3-chloro-2-fluoro-N-[(3-fluorophenyl)methyl]aniline is Fc1cccc(CNc2cccc(Cl)c2F)c1.
What is the InChIKey of 3-chloro-2-fluoro-N-[(3-fluorophenyl)methyl]aniline?
The InChIKey is UPUXGLJIDOLPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF2N/c14-11-5-2-6-12(13(11)16)17-8-9-3-1-4-10(15)7-9/h1-7,17H,8H2.
What are the key properties of 3-chloro-2-fluoro-N-[(3-fluorophenyl)methyl]aniline?
3-chloro-2-fluoro-N-[(3-fluorophenyl)methyl]aniline has a molecular weight of 253.68 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-N-[(3-fluorophenyl)methyl]aniline is sourced from PubChem (CID 28879731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).